Ethyl 4-[1-methyl-2,4-dioxo-3-(2-phenylethyl)-1,2,3,4,6,7-hexahydro-8H-imidazo[2,1-f]purin-8-yl]benzoate
CCOC(=O)c1ccc(cc1)N2CCn3c2nc4c3c(=O)n(c(=O)n4C)CCc5ccccc5
InChI=1S/C25H25N5O4/c1-3-34-23(32)18-9-11-19(12-10-18)28-15-16-29-20-21(26-24(28)29)27(2)25(33)30(22(20)31)14-13-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3
ZBVGQQXAHXNCSB-UHFFFAOYSA-N
CSID:4080724, http://www.chemspider.com/Chemical-Structure.4080724.html (accessed 13:32, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.24 (Adapted Stein & Brown method) Melting Pt (deg C): 307.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-016 (Modified Grain method) Subcooled liquid VP: 1.45E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03368 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.813E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -14.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6805 Biowin2 (Non-Linear Model) : 0.6718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0163 (months ) Biowin4 (Primary Survey Model) : 3.0621 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2386 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1766 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.93E-011 Pa (1.45E-013 mm Hg) Log Koa (Koawin est ): 19.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+005 Octanol/air (Koa) model: 2.44E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.8725 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.224 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7012 Log Koc: 3.846 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.435 (BCF = 2721) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 5.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.171E+013 hours (9.047E+011 days) Half-Life from Model Lake : 2.369E+014 hours (9.87E+012 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00261 2.45 1000 Water 4.71 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 3.93e+003 hr
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